2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide

C17H19F2NO2S — CID 90577572

IUPAC2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide
SMILESO=C(CSC1CCCC1)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C17H19F2NO2S/c18-13-7-8-16(15(19)11-13)22-10-4-3-9-20-17(21)12-23-14-5-1-2-6-14/h7-8,11,14H,1-2,5-6,9-10,12H2,(H,20,21)
InChIKeyGLTBHULJGRHFFZ-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.14
Rot. Bonds6

About 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide

2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide (PubChem CID 90577572) has the molecular formula C17H19F2NO2S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide
PubChem CID90577572
Molecular FormulaC17H19F2NO2S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide
SMILESO=C(CSC1CCCC1)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C17H19F2NO2S/c18-13-7-8-16(15(19)11-13)22-10-4-3-9-20-17(21)12-23-14-5-1-2-6-14/h7-8,11,14H,1-2,5-6,9-10,12H2,(H,20,21)
InChIKeyGLTBHULJGRHFFZ-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577641
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide
CID 90577622
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 90577590
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90577812
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
2-cyclopentylsulfanyl-1-(2,4-difluorophenyl)ethanone
CID 55178865

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide?
The IUPAC name of 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide (CID 90577572) is 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide.
What is the SMILES notation for 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide?
The canonical SMILES for 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide is O=C(CSC1CCCC1)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide?
The InChIKey is GLTBHULJGRHFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2S/c18-13-7-8-16(15(19)11-13)22-10-4-3-9-20-17(21)12-23-14-5-1-2-6-14/h7-8,11,14H,1-2,5-6,9-10,12H2,(H,20,21).
What are the key properties of 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide?
2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide has a molecular weight of 339.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide is sourced from PubChem (CID 90577572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).